REMARK Name = BDB047649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.453 0.013 0.367 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.254 0.711 0.167 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.969 0.036 0.355 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.937 -1.303 0.752 0.00 0.00 +0.048 A ATOM 5 N LIG 1 -2.243 -1.724 0.867 0.00 0.00 -0.354 N ATOM 6 H LIG 1 -2.523 -2.653 1.145 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -3.115 -0.711 0.554 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -4.516 -0.685 0.530 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -5.519 -1.752 0.870 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -6.788 -1.185 0.219 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -6.653 0.346 0.245 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -5.169 0.505 0.180 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -4.427 1.618 -0.118 0.00 0.00 +0.045 A ATOM 14 C LIG 1 -4.860 2.972 -0.486 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -6.005 3.362 -0.590 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -3.717 3.713 -0.687 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -3.765 4.693 -0.932 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -2.507 2.961 -0.465 0.00 0.00 +0.141 C ATOM 19 C LIG 1 -3.024 1.600 -0.102 0.00 0.00 -0.008 A ATOM 20 C LIG 1 0.254 -2.004 0.981 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -2.343 0.415 0.236 0.00 0.00 +0.013 A ATOM 22 C LIG 1 1.456 -1.318 0.789 0.00 0.00 +0.015 A ENDROOT BRANCH 1 25 ATOM 23 C LIG 1 3.385 -0.813 -1.689 0.00 0.00 +0.132 C ATOM 24 N LIG 1 3.637 0.285 -0.765 0.00 0.00 -0.296 N ATOM 25 C LIG 1 2.726 0.741 0.187 0.00 0.00 +0.247 C ATOM 26 O LIG 1 2.920 1.721 0.903 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 4.988 0.837 -0.740 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 5.945 -0.055 0.011 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.934 -0.088 1.409 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.812 -0.938 2.062 0.00 0.00 +0.111 A ATOM 31 N LIG 1 7.685 -1.748 1.425 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 7.682 -1.701 0.077 0.00 0.00 +0.111 A ATOM 33 C LIG 1 6.842 -0.885 -0.666 0.00 0.00 +0.025 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 25 TORSDOF 3